1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene

C11H14Br2O — CID 676972

IUPAC1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene
SMILESCOc1c([C@H](C)Br)cccc1[C@@H](C)Br
InChIInChI=1S/C11H14Br2O/c1-7(12)9-5-4-6-10(8(2)13)11(9)14-3/h4-8H,1-3H3/t7-,8+
InChIKeyPRAYPJZTCKPASU-OCAPTIKFSA-N
MW322.04 g/mol
LogP4.61
Rot. Bonds3

About 1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene

1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene (PubChem CID 676972) has the molecular formula C11H14Br2O and a molecular weight of 322.04 g/mol. Its IUPAC name is 1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene
PubChem CID676972
Molecular FormulaC11H14Br2O
Molecular Weight322.04 g/mol
Exact Mass319.94
IUPAC Name1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene
SMILESCOc1c([C@H](C)Br)cccc1[C@@H](C)Br
InChIInChI=1S/C11H14Br2O/c1-7(12)9-5-4-6-10(8(2)13)11(9)14-3/h4-8H,1-3H3/t7-,8+
InChIKeyPRAYPJZTCKPASU-OCAPTIKFSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.04
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
1-bromo-2-methoxy-3-propan-2-ylbenzene
CID 11333670
1-(3-bromo-2-methoxyphenyl)ethanamine
CID 82619023
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
CID 134657636
2-(2-methoxy-3-propan-2-ylphenyl)propan-1-ol
CID 117297911
2-(2-methoxy-3-propan-2-ylphenyl)propan-1-amine
CID 117296766
2-methoxy-1-methyl-3-[(2S)-3-methylbutan-2-yl]benzene
CID 130223867
1-tert-butyl-2-methoxy-3-propan-2-ylbenzene
CID 58817173
2-(2,3-dimethoxyphenyl)-2-methoxyacetic acid
CID 83224228
2-amino-2-[3-(1-fluoroethyl)-2-methoxyphenyl]acetic acid
CID 84691082
1-(3-bromobutan-2-yl)-2-methoxybenzene
CID 66469864

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene?
The IUPAC name of 1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene (CID 676972) is 1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene.
What is the SMILES notation for 1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene?
The canonical SMILES for 1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene is COc1c([C@H](C)Br)cccc1[C@@H](C)Br.
What is the InChIKey of 1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene?
The InChIKey is PRAYPJZTCKPASU-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H14Br2O/c1-7(12)9-5-4-6-10(8(2)13)11(9)14-3/h4-8H,1-3H3/t7-,8+.
What are the key properties of 1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene?
1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene has a molecular weight of 322.04 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene is sourced from PubChem (CID 676972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).